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LOPAC-ZINC03979156

 MMsINC code: MMs02126112
Type: Neutral
Formula: C9H13ClN6O2
SMILES:   ClCCN(N=O)C(=O)NCc1cnc(nc1N)C
InChI:   InChI=1/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)

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Potential Energy
Epot(MMFF94)=3.10313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.696 g/mol  logS: -1.49815  SlogP: 1.06542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0822032  Sterimol/B1: 3.65763  Sterimol/B2: 4.06276  Sterimol/B3: 4.10761
  Sterimol/B4: 4.2828  Sterimol/L: 16.3852 
 
 Surface and Volume Properties
  Accessible surface: 489.631  Positive charged surface: 281.773  Negative charged surface: 207.858  Volume: 230.375
  Hydrophobic surface: 278.276  Hydrophilic surface: 211.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.